[[3-(cyanomethyl)phenyl]methylideneamino]urea

C10H10N4O — CID 168534094

IUPAC[[3-(cyanomethyl)phenyl]methylideneamino]urea
SMILESN#CCc1cccc(C=NNC(N)=O)c1
InChIInChI=1S/C10H10N4O/c11-5-4-8-2-1-3-9(6-8)7-13-14-10(12)15/h1-3,6-7H,4H2,(H3,12,14,15)
InChIKeyVABKWYOTOKSPJS-UHFFFAOYSA-N
MW202.22 g/mol
LogP0.75
Rot. Bonds3

About [[3-(cyanomethyl)phenyl]methylideneamino]urea

[[3-(cyanomethyl)phenyl]methylideneamino]urea (PubChem CID 168534094) has the molecular formula C10H10N4O and a molecular weight of 202.22 g/mol. Its IUPAC name is [[3-(cyanomethyl)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-(cyanomethyl)phenyl]methylideneamino]urea
PubChem CID168534094
Molecular FormulaC10H10N4O
Molecular Weight202.22 g/mol
Exact Mass202.09
IUPAC Name[[3-(cyanomethyl)phenyl]methylideneamino]urea
SMILESN#CCc1cccc(C=NNC(N)=O)c1
InChIInChI=1S/C10H10N4O/c11-5-4-8-2-1-3-9(6-8)7-13-14-10(12)15/h1-3,6-7H,4H2,(H3,12,14,15)
InChIKeyVABKWYOTOKSPJS-UHFFFAOYSA-N
XLogP0.75
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.22
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[3-(cyanomethyl)phenyl]methylideneamino]thiourea
CID 168536537
[[3-(propan-2-yloxymethyl)phenyl]methylideneamino]urea
CID 168532038
[[3-[[di(propan-2-yl)amino]methyl]phenyl]methylideneamino]urea
CID 168532138
[[3-(4-cyanobutoxy)phenyl]methylideneamino]urea
CID 168533217
[[3-(butoxymethyl)phenyl]methylideneamino]urea
CID 168532062
[[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532117
[(E)-benzylideneamino]urea
CID 6861419
[[3-(cyclohexyloxymethyl)phenyl]methylideneamino]urea
CID 168532047
3-[(carbamoylhydrazinylidene)methyl]-N,N-dimethylbenzamide
CID 168533468
[(3-propylsulfanylphenyl)methylideneamino]urea
CID 168532022
[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 900224
[[3-(5-methylthiophen-2-yl)phenyl]methylideneamino]urea
CID 168533458

Frequently Asked Questions

What is the IUPAC name of [[3-(cyanomethyl)phenyl]methylideneamino]urea?
The IUPAC name of [[3-(cyanomethyl)phenyl]methylideneamino]urea (CID 168534094) is [[3-(cyanomethyl)phenyl]methylideneamino]urea.
What is the SMILES notation for [[3-(cyanomethyl)phenyl]methylideneamino]urea?
The canonical SMILES for [[3-(cyanomethyl)phenyl]methylideneamino]urea is N#CCc1cccc(C=NNC(N)=O)c1.
What is the InChIKey of [[3-(cyanomethyl)phenyl]methylideneamino]urea?
The InChIKey is VABKWYOTOKSPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O/c11-5-4-8-2-1-3-9(6-8)7-13-14-10(12)15/h1-3,6-7H,4H2,(H3,12,14,15).
What are the key properties of [[3-(cyanomethyl)phenyl]methylideneamino]urea?
[[3-(cyanomethyl)phenyl]methylideneamino]urea has a molecular weight of 202.22 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(cyanomethyl)phenyl]methylideneamino]urea is sourced from PubChem (CID 168534094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).